Chemical Components in the PDB

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G50 : Summary

Code

G50

One-letter code

X

Molecule name

3-(4-HYDROXYPHENYL)-1-(2,4,6-TRIHYDROXYPHENYL)PROPAN-1-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
OpenEye OEToolkits 1.5.0 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one

Formula

C15 H14 O5

Formal charge

0

Molecular weight

274.269 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1c(O)cc(O)cc1O)CCc2ccc(O)cc2
SMILES CACTVS 3.341 Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CCC(=O)c2c(cc(cc2O)O)O)O
Canonical SMILES CACTVS 3.341 Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CCC(=O)c2c(cc(cc2O)O)O)O

IUPAC InChI

InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2

IUPAC InChI key

VGEREEWJJVICBM-UHFFFAOYSA-N
G50

wwPDB Information

Atom count

34 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-03-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned